Detailed information for compound 1583498
Basic information
Technical information
- Name: Unnamed compound
- MW: 385.415 | Formula: C23H19N3O3
-
H donors: 1
H acceptors: 3
LogP: 4.48
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=CNc1cc(cn2c1ncc2c1cccc(c1)C(=O)C)c1ccccc1OC
- InChi: 1S/C23H19N3O3/c1-15(28)16-6-5-7-17(10-16)21-12-24-23-20(25-14-27)11-18(13-26(21)23)19-8-3-4-9-22(19)29-2/h3-14H,1-2H3,(H,25,27)
- InChiKey: AABXLGHALFKKLB-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Homo sapiens | apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G | Starlite/ChEMBL | No references |
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.0019 | 0 | 0.5 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.3514 | 0.3514 |
| Brugia malayi | hypothetical protein | 0.003 | 0.0695 | 0.0695 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3514 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.0695 | 1 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.3514 | 0.3514 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.2517 | 0.2517 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.003 | 0.0695 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.3514 | 0.3514 |
| Onchocerca volvulus | 0.0182 | 1 | 0.5 | |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3514 | 1 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.0695 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.1351 | 0.1351 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.0695 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.3514 | 1 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.3514 | 0.3514 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3514 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.2517 | 0.2517 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.0695 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.1351 | 0.1351 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.1351 | 0.3844 |
| Brugia malayi | hypothetical protein | 0.002 | 0.0035 | 0.0035 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.2517 | 0.2517 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.3514 | 0.3514 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.0695 | 0.0695 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0695 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3514 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.0695 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0182 | 1 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.3514 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.2517 | 0.2517 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.3514 | 0.3514 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3514 | 1 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0695 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 4.6109 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.9433 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 8.9125 uM | PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 17.7828 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 17.7828 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 |
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL1891356
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.